MMsINC Database Search


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MMsINC code: MMs02708034

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1c2c([nH]c1)c(ccc2)CC)C

InChI:

InChI=1/C20H18N2O/c1-3-13-7-6-9-15-14(12-21-19(13)15)11-17-16-8-4-5-10-18(16)22(2)20(17)23/h4-12,21H,3H2,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4494 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.85228	SlogP: 4.24727	Reactive groups: 0

Topological Properties
Globularity: 0.0555184	Sterimol/B1: 2.91956	Sterimol/B2: 3.35174	Sterimol/B3: 3.91153
Sterimol/B4: 6.55667	Sterimol/L: 14.9953

Surface and Volume Properties
Accessible surface: 547.462	Positive charged surface: 333.756	Negative charged surface: 208.967	Volume: 304.625
Hydrophobic surface: 454.299	Hydrophilic surface: 93.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.